3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C31H29FN2O6S3 — CID 59111161

IUPAC3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1(C)CC(/C=C2\Sc3ccc(F)cc3N2CC(=O)O)=C/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])C1
InChIInChI=1S/C31H29FN2O6S3/c1-31(2)16-19(12-20(17-31)14-28-34(18-29(35)36)23-15-21(32)4-6-25(23)41-28)13-27-33(9-3-11-43(37,38)39)30-22-8-10-40-24(22)5-7-26(30)42-27/h4-8,10,12-15H,3,9,11,16-18H2,1-2H3,(H-,35,36,37,38,39)
InChIKeyVMMUSPFZKJJJCY-UHFFFAOYSA-N
MW640.78 g/mol
LogP6.68
Rot. Bonds8

About 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 59111161) has the molecular formula C31H29FN2O6S3 and a molecular weight of 640.78 g/mol. Its IUPAC name is 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID59111161
Molecular FormulaC31H29FN2O6S3
Molecular Weight640.78 g/mol
Exact Mass640.12
IUPAC Name3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1(C)CC(/C=C2\Sc3ccc(F)cc3N2CC(=O)O)=C/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])C1
InChIInChI=1S/C31H29FN2O6S3/c1-31(2)16-19(12-20(17-31)14-28-34(18-29(35)36)23-15-21(32)4-6-25(23)41-28)13-27-33(9-3-11-43(37,38)39)30-22-8-10-40-24(22)5-7-26(30)42-27/h4-8,10,12-15H,3,9,11,16-18H2,1-2H3,(H-,35,36,37,38,39)
InChIKeyVMMUSPFZKJJJCY-UHFFFAOYSA-N
XLogP6.68
TPSA114.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 59111161) is 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CC1(C)CC(/C=C2\Sc3ccc(F)cc3N2CC(=O)O)=C/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])C1.
What is the InChIKey of 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is VMMUSPFZKJJJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O6S3/c1-31(2)16-19(12-20(17-31)14-28-34(18-29(35)36)23-15-21(32)4-6-25(23)41-28)13-27-33(9-3-11-43(37,38)39)30-22-8-10-40-24(22)5-7-26(30)42-27/h4-8,10,12-15H,3,9,11,16-18H2,1-2H3,(H-,35,36,37,38,39).
What are the key properties of 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 640.78 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[3-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59111161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).